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Speedy SMILES Clean Charges

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.27.0.v202008190633 by Vernalis (R&D), UK

This node cleans the deprecated charge style using multiple repeated '+' or '-' characters, e.g. [Fe+++] becomes [Fe+3], [O--] becomes [O-2]. Single charges, e.g .[Fe+], [O-] are left unchanged.

Also, unrequired '1' counts are removed from e.g. [Na+1] and [Cl-1], becoming [Na+] and [Cl-] repsectively

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Options

Select SMILES column
The SMILES column, containing molecules
Remove input columns
If checked, then the input column is removed

Input Ports

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SMILES

Output Ports

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SMILES with charges cleaned

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:

KNIME 4.2
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